α-亚乙基-苯乙醛 | 54075-10-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: α-亚乙基-苯乙醛
• 中文别名: 2-苯基-2-丁烯醛；2-苯基-2-丁烯醛,(E)+(Z)
• 英文名称: (Z)-2-phenyl-2-butenal
• 英文别名: Ethyliden-phenyl-acetaldehyd；Phenyl-2 buten-2 al；(2Z)-2-Phenyl-2-butenal；(Z)-2-phenylbut-2-enal
• CAS: 54075-10-4
• 化学式: C₁₀H₁₀O
• 分子量: 146.189
• InChiKey: DYAOGZLLMZQVHY-XNWCZRBMSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  11
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  α-亚乙基-苯乙醛 、 环戊二烯 在 四氢吡咯 作用下， 以83%的产率得到6-(1-Phenyl-1-propenyl)fulvene
  参考文献：
  名称：

  Scope and Limitations of Fulvene Syntheses. Preparation of 6-Vinyl-Substituted and -Functionalized Fulvenes. First Examples of Nucleophilic Substitution on a 6-(Chloromethyl)fulvene

  摘要：

  Very few 6-vinylfulvenes have previously been reported in the Literature. In a few cases where Little's procedure (using pyrrolidine as base) has been employed, most enones undergo conjugate attack by the cyclopentadienyl anion followed by either a retroaldol reaction or dihydropentalene formation. In several cases, Diels-Alder reaction of the enone with cyclopentadiene occurs rather than condensation. We have found that in cases where the Little procedure fails to give the desired 6-vinylfulvenes, the Thiele method using NaOH (or NaOMe in some cases) as base gives satisfactory results. In the latter instances, Michael attack is completely suppressed in all but one example. By appropriate choice of base, a variety of fulvenes carrying functional groups on the 6-alkyl position can be prepared. Some of these fulvenes have been shown to undergo further functional group transformations (e.g., nucleophilic substitutions); giving rise to derivatives bearing SR, S(O)R, N-3 or SCN groups.

  DOI：

  10.1021/jo00109a010
• 作为产物：
  描述：

  1,1-Dimethoxybut-3-en-2-ylbenzene 在 甲酸 作用下， 以 正戊烷 为溶剂， 20.0~125.0 ℃ 、2.4 kPa 条件下， 反应 1.0h， 生成 α-亚乙基-苯乙醛
  参考文献：
  名称：

  Preparation of 3-Alkenals and 3-Alkynals by Hydrolysis of the Corresponding Acetals

  摘要：

  DOI：

  10.1055/s-1983-30461

文献信息

• C1-symmetric bisphosphine ligands and their use in the asymmetric synthesis of pregabalin
  申请人：Bao Jian

  公开号：US20050228190A1

  公开（公告）日：2005-10-13

  Materials and methods for preparing (S)-(+)-3-(aminomethyl)-5-methyl-hexanoic acid and structurally related compounds via enantioselective hydrogenation of prochiral olefins are disclosed. The methods employ novel chiral catalysts, which include C 1 -symmetric bisphosphine ligands bound to transition metals.

  通过对原生手性烯烃进行对映选择性加氢制备(S)-(+)-3-(氨甲基)-5-甲基己酸及其结构相关化合物的材料和方法已被披露。这些方法采用了新颖的手性催化剂，其中包括与过渡金属结合的C1对称双膦配体。
• [EN] FENDILINE DERIVATIVES AND METHODS OF USE THEREOF<br/>[FR] DÉRIVÉS DE FENDILINE ET LEURS PROCÉDÉS D'UTILISATION
  申请人：UNIV TEXAS

  公开号：WO2014031755A1

  公开（公告）日：2014-02-27

  Disclosed herein are novel derivatives of fendiline, including compounds of the formula: wherein the variables are defined herein. Also provided are pharmaceutical compositions, kits and articles of manufacture comprising these derivative compounds. Methods and intermediates useful for making the derivatives, and methods of using the derivatives, for example, for the inhibition of K-Ras plasma membrane localization, and compositions thereof, including for the treatment of cancer, are also provided.

  本发明公开了芬地林的新的衍生物，包括具有以下通式的化合物：其中变量在本发明中定义。还提供了包含这些衍生物化合物的药物组合物、试剂盒和制品。本发明还提供了用于制造衍生物的方法和中间体，以及使用衍生物的方法，例如，用于抑制K-Ras质膜定位，以及用于治疗癌症的此类组合物。
• BITTER TASTE MODIFIERS INCLUDING SUBSTITUTED 1-BENZYL-3-(1-(ISOXAZOL-4-YLMETHYL)-1H-PYRAZOL-4-YL)IMIDAZOLIDINE-2,4-DIONES AND COMPOSITIONS THEREOF
  申请人：SENOMYX, INC.

  公开号：US20160376263A1

  公开（公告）日：2016-12-29

  The present invention includes compounds and compositions known to modify the perception of bitter taste, and combinations of said compositions and compounds with additional compositions, compounds, and products. Exemplary compositions comprise one or more of the following: cooling agents; inactive drug ingredients; active pharmaceutical ingredients; food additives or foodstuffs; flavorants, or flavor enhancers; food or beverage products; bitter compounds; sweeteners; bitterants; sour flavorants; salty flavorants; umami flavorants; plant or animal products; compounds known to be used in pet care products; compounds known to be used in personal care products; compounds known to be used in home products; pharmaceutical preparations; topical preparations; cannabis-derived or cannabis-related products; compounds known to be used in oral care products; beverages; scents, perfumes, or odorants; compounds known to be used in consumer products; silicone compounds; abrasives; surfactants; warming agents; smoking articles; fats, oils, or emulsions; and/or probiotic bacteria or supplements.

  本发明涵盖已知用于改变苦味感知的化合物和组合物，以及所述组合物和化合物与额外的组合物、化合物和产品的组合。示例组合物包括以下一种或多种：冷却剂；无活性药物成分；活性药用成分；食品添加剂或食品；调味剂或调味增强剂；食品或饮料产品；苦味化合物；甜味剂；苦味剂；酸味调味剂；咸味调味剂；鲜味调味剂；植物或动物产品；已知用于宠物护理产品中的化合物；已知用于个人护理产品中的化合物；已知用于家用产品中的化合物；制药制剂；局部制剂；大麻衍生或与大麻相关的产品；已知用于口腔护理产品中的化合物；饮料；香味、香水或除臭剂；已知用于消费品中的化合物；硅化合物；磨料；表面活性剂；发热剂；吸烟物品；脂肪、油脂或乳化剂；和/或益生菌或补充剂。
• Cytochrome P450-Catalyzed Hydroxylation of Mechanistic Probes that Distinguish between Radicals and Cations. Evidence for Cationic but Not for Radical Intermediates
  作者：Martin Newcomb、Runnan Shen、Seung-Yong Choi、Patrick H. Toy、Paul F. Hollenberg、Alfin D. N. Vaz、Minor J. Coon

  DOI：10.1021/ja994106+

  日期：2000.3.1

  Oxidation of the mechanistic probes trans,trans-2-methoxy-3-phenylmethylcyclopropane and methylcubane by six cytochrome P450 isozymes has been studied. The probes differentiate between radical and cationic species in that different structural rearrangements occur for the two types of intermediates. The P450 isozymes are the phenobarbital-inducible hepatic isozymes P450 2B1 (from rat) and P450 2B4 (from

  研究了六种细胞色素 P450 同工酶对反式、反式-2-甲氧基-3-苯基甲基环丙烷和甲基立方烷的氧化机制。探针区分自由基和阳离子物种，因为两种类型的中间体发生不同的结构重排。P450 同工酶是苯巴比妥诱导的肝同工酶 P450 2B1（来自大鼠）和 P450 2B4（来自兔），表达的截短同工酶 P450 Δ2B4 和 P450 Δ2E1（乙醇诱导，来自兔），以及后两者的突变体活性位点苏氨酸被丙氨酸、Δ2B4 T302A 和 Δ2E1 T303A 取代。从两个探针中都发现了阳离子重排产物。反式氧化，反式-2-甲氧基-3-苯基甲基环丙烷产生少量自由基衍生的重排产物，表明羟基化是通过插入反应发生的，过渡态寿命在 80-200 fs 范围内。细胞色素 P450 催化羟基化的机理描述符合...
• COMPOUNDS USEFUL AS MODULATORS OF TRPM8
  申请人：Senomyx, Inc.

  公开号：US20170096418A1

  公开（公告）日：2017-04-06

  The present disclosure relates to compounds which are useful as cooling sensation compounds.

  本公开涉及作为冷感化合物有用的化合物。

表征谱图